#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kay n GLU 2 N 0.00 0.00 -3.97 3.17 4.71 -1.26 -5.16 120.64 118.14 2kay n GLU 2 Ca 0.00 0.00 -0.13 0.00 -0.01 0.00 0.00 57.16 57.02 2kay n GLU 2 Cb 0.00 0.00 -0.01 0.00 -1.01 0.00 0.00 31.44 30.42 2kay n GLU 2 CO 0.00 0.00 0.00 0.95 0.09 0.00 0.00 177.13 178.17 2kay s THR 3 N 0.39 0.00 -1.07 2.62 -4.23 -1.26 -5.05 115.64 107.05 2kay s THR 3 Ca 0.00 -1.34 0.25 0.00 -1.18 0.00 0.00 61.69 59.42 2kay s THR 3 Cb 0.00 -2.81 0.24 0.00 1.34 0.00 0.00 72.50 71.28 2kay s THR 3 CO 0.00 0.00 1.80 -0.81 -0.54 0.00 0.00 174.62 175.07 2kay n PRO 4 N -0.57 0.06 -0.05 3.99 -0.04 -1.26 -3.85 135.00 133.28 2kay n PRO 4 Ca -0.03 0.07 -0.14 0.00 -0.04 0.00 0.00 63.50 63.36 2kay n PRO 4 Cb 0.61 -1.50 -0.12 0.00 -0.04 0.00 0.00 33.50 32.45 2kay n PRO 4 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 2kay h LEU 5 N 0.00 0.03 -1.51 1.53 -0.00 -1.98 0.11 115.31 113.50 2kay h LEU 5 Ca 0.00 -0.84 0.09 0.00 -0.00 0.00 0.00 57.88 57.12 2kay h LEU 5 Cb 0.39 -0.01 -0.04 0.00 -0.00 0.00 0.00 40.66 41.00 2kay h LEU 5 CO 0.00 0.87 0.44 -0.33 -0.00 0.00 0.00 178.44 179.43 2kay h GLU 6 N -0.80 0.55 0.00 1.13 3.07 -1.99 0.06 114.58 116.60 2kay h GLU 6 Ca -0.01 -0.03 -0.09 0.00 -0.50 0.00 0.00 59.36 58.73 2kay h GLU 6 Cb 0.88 -0.12 -0.01 0.00 -0.84 0.00 0.00 28.75 28.65 2kay h GLU 6 CO 0.01 0.36 -0.44 0.87 -1.40 0.00 0.00 179.01 178.41 2kay h LYS 7 N 0.57 0.00 -0.00 2.33 1.57 -1.65 -0.86 116.57 118.53 2kay h LYS 7 Ca 0.30 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 59.08 2kay h LYS 7 Cb 0.44 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.75 2kay h LYS 7 CO -0.10 0.44 -0.00 0.00 -0.57 0.00 0.00 179.45 179.22 2kay h ALA 8 N 1.56 0.00 -0.56 3.86 0.00 0.10 -0.25 119.26 123.97 2kay h ALA 8 Ca -0.00 -0.28 0.06 0.00 0.00 0.00 0.00 54.91 54.69 2kay h ALA 8 Cb 1.00 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.74 2kay h ALA 8 CO 0.06 -0.22 0.26 -0.07 0.00 0.00 0.00 179.25 179.28 2kay h LEU 9 N -0.55 0.35 -0.03 0.00 3.38 -1.14 0.30 115.31 117.62 2kay h LEU 9 Ca 0.00 0.04 0.03 0.00 0.09 0.00 0.00 57.88 58.05 2kay h LEU 9 Cb 0.55 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 41.24 2kay h LEU 9 CO 0.00 0.23 -0.22 0.74 0.09 0.00 0.00 178.44 179.28 2kay h THR 10 N 0.50 0.48 -0.15 0.22 2.02 -1.16 -0.88 112.91 113.94 2kay h THR 10 Ca 0.26 0.00 -0.09 0.00 0.77 0.00 0.00 66.41 67.35 2kay h THR 10 Cb 0.21 0.48 -0.01 0.00 -1.74 0.00 0.00 68.15 67.09 2kay h THR 10 CO -0.20 0.00 -0.30 0.00 0.37 0.00 0.00 175.52 175.38 2kay h THR 11 N -0.33 1.27 0.11 3.16 1.03 -0.50 -0.38 112.91 117.27 2kay h THR 11 Ca 0.07 -1.27 0.00 0.00 -0.01 0.00 0.00 66.41 65.20 2kay h THR 11 Cb 0.43 1.49 -0.01 0.00 -1.07 0.00 0.00 68.15 68.99 2kay h THR 11 CO -0.22 0.39 -0.09 0.24 -0.01 0.00 0.00 175.52 175.82 2kay h MET 12 N 0.25 -0.21 0.00 0.00 2.07 -0.74 -1.64 114.93 114.67 2kay h MET 12 Ca 0.04 0.01 -0.08 0.00 -2.07 0.00 0.00 59.70 57.60 2kay h MET 12 Cb 0.67 0.05 -0.01 0.00 -1.87 0.00 0.00 31.60 30.43 2kay h MET 12 CO 0.05 -0.14 -0.38 -0.39 1.07 0.00 0.00 176.91 177.12 2kay h VAL 13 N -0.21 1.13 0.69 -2.22 -1.51 -0.87 0.22 116.25 113.47 2kay h VAL 13 Ca -0.00 -1.36 -0.03 0.00 -1.23 0.00 0.00 66.70 64.08 2kay h VAL 13 Cb 0.20 1.76 0.01 0.00 -2.13 0.00 0.00 31.29 31.13 2kay h VAL 13 CO -0.01 0.37 -0.33 0.74 -1.23 0.00 0.00 177.57 177.10 2kay h THR 14 N 0.00 0.31 -1.00 7.19 2.02 -0.90 -1.47 112.91 119.05 2kay h THR 14 Ca -0.00 -0.06 0.05 0.00 0.77 0.00 0.00 66.41 67.17 2kay h THR 14 Cb 0.73 0.33 -0.06 0.00 -1.74 0.00 0.00 68.15 67.41 2kay h THR 14 CO 0.05 0.01 0.65 0.71 0.37 0.00 0.00 175.52 177.31 2kay h THR 15 N -0.96 1.13 -0.16 3.16 1.35 -1.20 -2.73 112.91 113.49 2kay h THR 15 Ca -0.09 -0.42 -0.01 0.00 -0.55 0.00 0.00 66.41 65.33 2kay h THR 15 Cb 0.72 -0.20 -0.01 0.00 -1.73 0.00 0.00 68.15 66.93 2kay h THR 15 CO 0.15 0.22 0.05 0.15 -0.25 0.00 0.00 175.52 175.85 2kay h PHE 16 N 1.22 0.26 -0.34 4.73 3.57 -0.62 0.60 116.94 126.36 2kay h PHE 16 Ca 0.42 -0.03 -0.16 0.00 3.53 0.00 0.00 57.97 61.73 2kay h PHE 16 Cb 0.09 -0.07 -0.00 0.00 2.79 0.00 0.00 35.95 38.75 2kay h PHE 16 CO -0.00 0.37 -0.40 0.45 -2.23 0.00 0.00 178.31 176.50 2kay h HIS 17 N 0.08 1.06 -0.33 0.41 3.86 -1.30 0.28 115.15 119.20 2kay h HIS 17 Ca 0.05 -0.33 0.02 0.00 -1.16 0.00 0.00 60.37 58.95 2kay h HIS 17 Cb 0.23 -0.22 -0.03 0.00 1.06 0.00 0.00 27.41 28.46 2kay h HIS 17 CO 0.00 1.15 0.16 -0.22 0.86 0.00 0.00 177.93 179.88 2kay h LYS 18 N 0.67 0.33 -0.24 2.45 3.64 -1.30 -0.02 116.57 122.09 2kay h LYS 18 Ca 0.05 -0.02 -0.16 0.00 -1.27 0.00 0.00 60.65 59.25 2kay h LYS 18 Cb 0.99 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.74 2kay h LYS 18 CO 0.10 0.22 -0.51 1.88 -2.27 0.00 0.00 179.45 178.87 2kay h TYR 19 N 0.34 0.83 0.00 1.91 0.05 -0.94 -3.22 116.97 115.93 2kay h TYR 19 Ca 0.14 -0.28 -0.00 0.00 0.05 0.00 0.00 58.73 58.64 2kay h TYR 19 Cb 0.05 -0.16 -0.00 0.00 1.01 0.00 0.00 36.73 37.63 2kay h TYR 19 CO -0.10 1.04 -0.01 0.77 -1.05 0.00 0.00 178.16 178.81 2kay h SER 20 N 0.53 0.00 -0.95 3.88 0.02 -0.28 -2.18 113.55 114.56 2kay h SER 20 Ca 0.02 0.00 -0.63 0.00 -0.84 0.00 0.00 61.79 60.34 2kay h SER 20 Cb 1.06 0.00 -0.27 0.00 0.14 0.00 0.00 62.40 63.34 2kay h SER 20 CO 0.10 0.01 0.81 0.61 -1.14 0.00 0.00 176.83 177.23 2kay n GLY 21 N -0.64 5.59 0.01 -3.77 0.00 -0.08 -3.61 105.19 102.68 2kay n GLY 21 Ca -0.02 -2.13 0.08 0.00 0.00 0.00 0.00 46.02 43.96 2kay n GLY 21 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kay n ARG 22 N -0.70 0.76 -3.71 1.61 5.12 -0.82 -5.00 116.66 113.92 2kay n ARG 22 Ca 0.58 -0.12 0.01 0.00 -1.93 0.00 0.00 57.85 56.39 2kay n ARG 22 Cb 0.63 -1.36 -0.00 0.00 -1.16 0.00 0.00 32.46 30.58 2kay n ARG 22 CO 0.00 0.00 0.00 -2.00 -1.93 0.00 0.00 177.63 173.70 2kay s GLU 23 N -3.00 0.48 5.72 5.56 2.12 -1.26 -4.83 118.70 123.49 2kay s GLU 23 Ca -0.03 -0.28 0.00 0.00 0.36 0.00 0.00 54.97 55.02 2kay s GLU 23 Cb 0.11 0.15 0.00 0.00 0.26 0.00 0.00 34.13 34.65 2kay s GLU 23 CO 0.67 -0.22 0.00 0.41 -0.54 0.00 0.00 175.26 175.58 2kay n GLY 24 N -0.59 3.04 3.91 -1.50 0.00 -1.26 -4.48 105.19 104.31 2kay n GLY 24 Ca -0.06 -0.23 -0.27 0.00 0.00 0.00 0.00 46.02 45.46 2kay n GLY 24 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kay s SER 25 N -4.00 5.60 0.46 1.61 0.01 -1.26 -5.06 113.70 111.05 2kay s SER 25 Ca 0.00 0.82 -0.11 0.00 1.31 0.00 0.00 55.95 57.98 2kay s SER 25 Cb 0.00 -1.79 -0.06 0.00 0.21 0.00 0.00 66.02 64.39 2kay s SER 25 CO 0.00 -1.10 0.84 -1.59 0.41 0.00 0.00 173.24 171.80 2kay s LYS 26 N -5.06 3.74 0.00 12.44 -2.85 -1.24 -3.72 119.74 123.05 2kay s LYS 26 Ca 0.55 0.53 0.00 0.00 -1.00 0.00 0.00 55.97 56.05 2kay s LYS 26 Cb -0.11 -2.31 0.00 0.00 -2.06 0.00 0.00 37.83 33.35 2kay s LYS 26 CO 0.47 -0.17 0.00 -0.11 0.10 0.00 0.00 175.35 175.64 2kay n LEU 27 N -1.70 0.25 -4.01 2.77 7.94 -1.26 -5.01 117.00 115.98 2kay n LEU 27 Ca 0.03 0.00 -0.10 0.00 -1.11 0.00 0.00 56.01 54.83 2kay n LEU 27 Cb 0.54 -0.42 -0.11 0.00 0.53 0.00 0.00 43.42 43.96 2kay n LEU 27 CO 0.50 -0.12 -0.37 0.42 -1.11 0.00 0.00 177.39 176.70 2kay s THR 28 N -2.79 0.23 -0.30 1.96 -4.23 -1.24 -3.87 115.64 105.40 2kay s THR 28 Ca 0.00 -0.99 -0.02 0.00 -1.18 0.00 0.00 61.69 59.50 2kay s THR 28 Cb 0.00 -0.41 0.05 0.00 1.34 0.00 0.00 72.50 73.48 2kay s THR 28 CO 0.00 -0.49 -0.00 -0.76 -0.54 0.00 0.00 174.62 172.83 2kay s LEU 29 N -1.55 3.90 0.79 4.79 1.43 -0.25 -4.43 118.68 123.36 2kay s LEU 29 Ca -0.13 -1.29 -0.09 0.00 -1.03 0.00 0.00 54.13 51.59 2kay s LEU 29 Cb -0.09 -1.71 0.12 0.00 0.03 0.00 0.00 46.19 44.53 2kay s LEU 29 CO -0.01 -0.26 1.12 -0.55 0.23 0.00 0.00 176.35 176.88 2kay s SER 30 N 1.26 4.19 0.28 2.29 0.15 -1.26 -1.10 113.70 119.51 2kay s SER 30 Ca -0.05 0.29 0.02 0.00 0.70 0.00 0.00 55.95 56.90 2kay s SER 30 Cb -0.20 -0.69 0.62 0.00 -1.71 0.00 0.00 66.02 64.05 2kay s SER 30 CO -0.01 -2.01 1.76 -0.09 1.20 0.00 0.00 173.24 174.08 2kay h ARG 31 N -0.94 0.63 0.00 5.44 2.43 -2.00 -0.00 114.38 119.93 2kay h ARG 31 Ca -0.43 -0.04 -0.21 0.00 -0.81 0.00 0.00 59.98 58.49 2kay h ARG 31 Cb 1.28 -0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 30.66 2kay h ARG 31 CO 0.51 0.41 -1.09 0.87 -1.51 0.00 0.00 179.97 179.16 2kay h LYS 32 N 0.64 0.00 -0.50 0.20 6.56 -1.98 -1.03 116.57 120.47 2kay h LYS 32 Ca 0.51 0.00 0.05 0.00 -1.06 0.00 0.00 60.65 60.16 2kay h LYS 32 Cb 0.78 0.00 -0.05 0.00 -0.57 0.00 0.00 32.23 32.39 2kay h LYS 32 CO -0.39 0.77 0.23 0.93 -2.06 0.00 0.00 179.45 178.93 2kay h GLU 33 N 0.00 0.43 -0.15 3.15 5.08 -1.45 -0.91 114.58 120.72 2kay h GLU 33 Ca -0.07 -0.03 -0.18 0.00 -1.00 0.00 0.00 59.36 58.08 2kay h GLU 33 Cb 1.75 -0.10 0.01 0.00 0.50 0.00 0.00 28.75 30.91 2kay h GLU 33 CO 0.10 0.28 -0.61 1.25 -1.00 0.00 0.00 179.01 179.04 2kay h LEU 34 N 0.44 0.78 -0.91 1.33 7.12 -1.00 -1.08 115.31 121.99 2kay h LEU 34 Ca 0.23 -0.62 0.07 0.00 0.13 0.00 0.00 57.88 57.69 2kay h LEU 34 Cb 0.18 -0.23 -0.07 0.00 -0.53 0.00 0.00 40.66 40.02 2kay h LEU 34 CO -0.19 1.27 0.57 0.50 -0.13 0.00 0.00 178.44 180.46 2kay h LYS 35 N 0.34 0.98 -0.05 1.25 3.11 -1.17 -2.06 116.57 118.98 2kay h LYS 35 Ca -0.03 -0.06 -0.12 0.00 -2.81 0.00 0.00 60.65 57.63 2kay h LYS 35 Cb 1.24 -0.22 -0.01 0.00 -1.00 0.00 0.00 32.23 32.23 2kay h LYS 35 CO 0.13 0.65 -0.52 1.49 -2.81 0.00 0.00 179.45 178.39 2kay h GLU 36 N 1.01 0.13 0.51 1.90 4.57 -0.84 -2.85 114.58 119.02 2kay h GLU 36 Ca 0.41 -0.08 -0.02 0.00 -1.18 0.00 0.00 59.36 58.48 2kay h GLU 36 Cb 0.22 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.82 2kay h GLU 36 CO -0.19 0.62 -0.24 1.25 -1.18 0.00 0.00 179.01 179.27 2kay h LEU 37 N 0.10 -0.58 0.37 1.64 6.46 -0.89 -3.13 115.31 119.29 2kay h LEU 37 Ca 0.00 0.02 -0.00 0.00 -0.12 0.00 0.00 57.88 57.78 2kay h LEU 37 Cb 0.96 0.15 -0.02 0.00 -0.73 0.00 0.00 40.66 41.02 2kay h LEU 37 CO 0.07 -0.34 -0.36 0.40 -0.62 0.00 0.00 178.44 177.60 2kay h ILE 38 N -0.84 0.27 0.00 4.05 2.04 -1.42 0.91 117.51 122.53 2kay h ILE 38 Ca -0.07 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.79 2kay h ILE 38 Cb 0.52 0.27 0.00 0.00 -0.74 0.00 0.00 36.82 36.87 2kay h ILE 38 CO 0.11 0.00 0.00 0.29 0.00 0.00 0.00 178.15 178.55 2kay n LYS 39 N -5.47 0.96 -0.05 2.37 4.76 -1.08 -1.27 118.16 118.39 2kay n LYS 39 Ca -0.10 0.00 -0.06 0.00 -2.87 0.00 0.00 58.31 55.28 2kay n LYS 39 Cb 0.37 -1.29 -0.05 0.00 -1.84 0.00 0.00 35.03 32.22 2kay n LYS 39 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 2kay n LYS 40 N -0.79 1.12 0.03 1.97 5.02 -1.03 -4.71 118.16 119.77 2kay n LYS 40 Ca 0.13 0.04 -0.02 0.00 -2.02 0.00 0.00 58.31 56.44 2kay n LYS 40 Cb 0.06 -1.20 0.25 0.00 -0.02 0.00 0.00 35.03 34.12 2kay n LYS 40 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2kay h GLU 41 N 0.00 0.45 -4.56 1.97 4.39 -0.80 -3.37 114.58 112.66 2kay h GLU 41 Ca -0.22 -0.14 -0.71 0.00 0.34 0.00 0.00 59.36 58.63 2kay h GLU 41 Cb 1.39 -0.04 -0.26 0.00 -0.10 0.00 0.00 28.75 29.74 2kay h GLU 41 CO -0.02 0.62 -0.52 -0.51 -1.16 0.00 0.00 179.01 177.43 2kay s LEU 42 N -8.75 4.77 -0.33 1.33 2.01 -0.40 -5.01 118.68 112.31 2kay s LEU 42 Ca -0.07 -1.15 -0.07 0.00 0.01 0.00 0.00 54.13 52.85 2kay s LEU 42 Cb 0.14 -1.99 -0.23 0.00 0.01 0.00 0.00 46.19 44.12 2kay s LEU 42 CO 0.78 -0.42 3.49 0.00 1.01 0.00 0.00 176.35 181.21 2kay s LEU 44 N 0.01 3.27 0.30 0.00 1.02 -1.26 -5.03 118.68 116.98 2kay s LEU 44 Ca 0.67 -0.38 0.24 0.00 0.02 0.00 0.00 54.13 54.68 2kay s LEU 44 Cb 0.29 -1.95 0.40 0.00 0.02 0.00 0.00 46.19 44.95 2kay s LEU 44 CO -0.01 0.11 1.51 1.23 0.02 0.00 0.00 176.35 179.21 2kay h GLY 45 N 2.91 0.00 0.00 -3.19 0.00 -1.99 -3.47 103.07 97.33 2kay h GLY 45 Ca -0.47 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.86 2kay h GLY 45 CO 0.57 0.00 0.00 1.18 0.00 0.00 0.00 176.54 178.29 2kay n GLU 46 N -2.68 1.55 -1.67 4.80 4.71 -1.26 -4.64 120.64 121.46 2kay n GLU 46 Ca 0.04 0.00 -0.17 0.00 -0.01 0.00 0.00 57.16 57.02 2kay n GLU 46 Cb 0.50 0.00 -0.06 0.00 -1.01 0.00 0.00 31.44 30.87 2kay n GLU 46 CO 0.00 0.00 0.00 -0.12 0.09 0.00 0.00 177.13 177.10 2kay n MET 47 N 0.00 -1.48 -1.94 3.49 1.56 -1.26 -4.74 117.12 112.74 2kay n MET 47 Ca 0.00 0.95 -0.33 0.00 -0.27 0.00 0.00 57.70 58.05 2kay n MET 47 Cb 0.00 -5.32 0.02 0.00 2.15 0.00 0.00 33.22 30.07 2kay n MET 47 CO 0.00 0.00 0.00 0.21 -0.73 0.00 0.00 175.97 175.45 2kay s LYS 48 N -3.74 3.11 0.56 2.12 2.20 -1.26 -4.49 119.74 118.23 2kay s LYS 48 Ca 0.00 1.31 0.33 0.00 -0.36 0.00 0.00 55.97 57.25 2kay s LYS 48 Cb 0.00 -2.00 1.60 0.00 -1.51 0.00 0.00 37.83 35.92 2kay s LYS 48 CO 0.00 -1.00 2.09 0.93 -0.36 0.00 0.00 175.35 177.02 2kay h GLU 49 N 0.33 0.00 0.00 4.03 3.07 -1.92 0.47 114.58 120.56 2kay h GLU 49 Ca -0.47 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.39 2kay h GLU 49 Cb 1.23 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.14 2kay h GLU 49 CO 0.56 0.07 0.00 1.03 -1.40 0.00 0.00 179.01 179.26 2kay h SER 50 N 0.00 0.00 1.04 1.42 0.87 -2.01 -1.62 113.55 113.25 2kay h SER 50 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kay h SER 50 Cb 0.35 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.31 2kay h SER 50 CO 0.01 0.00 -0.18 -0.24 -0.53 0.00 0.00 176.83 175.89 2kay n SER 51 N -2.33 0.44 0.06 6.23 2.88 0.16 -4.19 113.62 116.87 2kay n SER 51 Ca 0.01 0.34 -0.11 0.00 -1.33 0.00 0.00 58.87 57.78 2kay n SER 51 Cb 0.18 -0.36 -0.01 0.00 -0.75 0.00 0.00 64.21 63.27 2kay n SER 51 CO 0.00 0.00 0.00 0.40 -1.23 0.00 0.00 175.04 174.21 2kay h ILE 52 N 0.00 1.40 -0.25 2.46 1.08 -1.46 -1.23 117.51 119.52 2kay h ILE 52 Ca 0.00 -2.34 -0.05 0.00 -0.39 0.00 0.00 64.86 62.09 2kay h ILE 52 Cb 0.61 2.29 -0.01 0.00 -3.07 0.00 0.00 36.82 36.64 2kay h ILE 52 CO 0.00 0.70 -0.05 -0.78 -0.69 0.00 0.00 178.15 177.32 2kay h ASP 53 N 0.23 0.36 -0.01 1.72 3.58 -1.73 -1.72 116.42 118.85 2kay h ASP 53 Ca -0.05 -0.07 -0.07 0.00 0.42 0.00 0.00 57.03 57.26 2kay h ASP 53 Cb 1.45 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 42.41 2kay h ASP 53 CO 0.14 0.46 -0.25 -0.78 -2.88 0.00 0.00 179.24 175.93 2kay h ASP 54 N 0.37 0.24 -0.66 2.28 1.82 -1.75 -3.27 116.42 115.44 2kay h ASP 54 Ca 0.08 -0.75 0.11 0.00 -0.39 0.00 0.00 57.03 56.08 2kay h ASP 54 Cb 0.33 -0.07 -0.08 0.00 0.68 0.00 0.00 39.33 40.19 2kay h ASP 54 CO 0.01 0.96 0.26 0.25 -1.61 0.00 0.00 179.24 179.11 2kay h LEU 55 N -0.45 0.27 -0.11 2.28 6.46 -0.71 0.30 115.31 123.35 2kay h LEU 55 Ca -0.03 0.09 -0.01 0.00 -0.12 0.00 0.00 57.88 57.81 2kay h LEU 55 Cb 0.99 0.06 -0.00 0.00 -0.73 0.00 0.00 40.66 40.97 2kay h LEU 55 CO 0.05 0.14 0.05 0.00 -0.62 0.00 0.00 178.44 178.06 2kay h MET 56 N 0.44 0.16 0.00 1.25 -0.00 -1.50 -0.27 114.93 115.01 2kay h MET 56 Ca 0.34 -0.03 0.00 0.00 -0.00 0.00 0.00 59.70 60.02 2kay h MET 56 Cb 0.45 -0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.02 2kay h MET 56 CO -0.33 0.25 0.01 -0.22 -0.00 0.00 0.00 176.91 176.62 2kay h LYS 57 N 0.03 0.00 0.00 -0.10 3.11 -1.22 0.11 116.57 118.50 2kay h LYS 57 Ca 0.04 0.00 -0.25 0.00 -2.81 0.00 0.00 60.65 57.63 2kay h LYS 57 Cb 0.15 0.00 -0.05 0.00 -1.00 0.00 0.00 32.23 31.33 2kay h LYS 57 CO -0.00 0.00 -1.91 0.43 -2.81 0.00 0.00 179.45 175.15 2kay n SER 58 N -2.91 0.44 0.08 4.20 7.64 0.92 -4.09 113.62 119.91 2kay n SER 58 Ca -0.03 0.20 -0.10 0.00 1.01 0.00 0.00 58.87 59.95 2kay n SER 58 Cb 0.07 0.64 -0.04 0.00 -1.01 0.00 0.00 64.21 63.86 2kay n SER 58 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 2kay h LEU 59 N 0.00 0.31 -6.20 -3.43 3.38 -0.37 -3.42 115.31 105.59 2kay h LEU 59 Ca -0.32 -0.27 -0.64 0.00 0.09 0.00 0.00 57.88 56.74 2kay h LEU 59 Cb 1.86 -0.10 0.02 0.00 0.09 0.00 0.00 40.66 42.54 2kay h LEU 59 CO 0.04 1.10 2.60 -0.67 0.09 0.00 0.00 178.44 181.60 2kay n ASP 60 N -3.63 3.31 0.20 -0.43 2.03 0.31 -4.69 116.55 113.65 2kay n ASP 60 Ca -0.05 -2.68 0.18 0.00 0.52 0.00 0.00 54.79 52.77 2kay n ASP 60 Cb 0.85 -1.27 0.81 0.00 -0.72 0.00 0.00 41.12 40.80 2kay n ASP 60 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 2kay h LYS 61 N 7.15 0.00 0.00 -0.67 3.64 -1.85 0.43 116.57 125.27 2kay h LYS 61 Ca 0.48 0.00 -0.08 0.00 -1.27 0.00 0.00 60.65 59.78 2kay h LYS 61 Cb 0.60 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.40 2kay h LYS 61 CO 1.89 0.00 -0.77 -0.91 -2.27 0.00 0.00 179.45 177.39 2kay h ASN 62 N 0.00 0.00 -5.59 4.20 -0.26 -1.94 -3.49 115.58 108.50 2kay h ASN 62 Ca 0.10 0.00 -0.20 0.00 -0.56 0.00 0.00 56.30 55.64 2kay h ASN 62 Cb 0.77 0.00 0.11 0.00 -1.06 0.00 0.00 38.32 38.14 2kay h ASN 62 CO -0.00 0.31 -0.60 -0.24 -1.06 0.00 0.00 177.43 175.85 2kay n SER 63 N -2.98 -6.78 0.00 5.81 2.88 0.14 -5.05 113.62 107.64 2kay n SER 63 Ca -0.01 -0.55 0.00 0.00 -1.33 0.00 0.00 58.87 56.98 2kay n SER 63 Cb 0.68 -4.84 0.00 0.00 -0.75 0.00 0.00 64.21 59.30 2kay n SER 63 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 2kay n ASP 64 N -2.64 0.00 0.00 -3.46 5.75 -1.26 -5.10 116.55 109.84 2kay n ASP 64 Ca -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.72 2kay n ASP 64 Cb 0.58 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.67 2kay n ASP 64 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kay n GLN 65 N 0.00 5.21 -4.25 0.11 10.64 -1.26 -5.14 117.38 122.69 2kay n GLN 65 Ca 0.00 0.00 -0.17 0.00 -1.83 0.00 0.00 57.00 55.00 2kay n GLN 65 Cb 0.00 -0.43 -0.13 0.00 -0.86 0.00 0.00 30.24 28.81 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 -1.83 0.00 0.00 177.06 174.02 2kay s GLU 66 N 0.00 0.74 -0.38 2.61 2.02 -1.26 -4.41 118.70 118.01 2kay s GLU 66 Ca 0.00 -0.64 -0.24 0.00 0.02 0.00 0.00 54.97 54.12 2kay s GLU 66 Cb 0.00 -0.68 0.01 0.00 0.10 0.00 0.00 34.13 33.57 2kay s GLU 66 CO 0.00 0.16 0.81 0.42 0.02 0.00 0.00 175.26 176.68 2kay s ILE 67 N -0.82 4.68 0.88 -1.63 -1.09 -0.26 -4.89 121.20 118.07 2kay s ILE 67 Ca -0.01 0.86 -0.14 0.00 -2.23 0.00 0.00 60.65 59.13 2kay s ILE 67 Cb -0.07 -4.26 0.14 0.00 -1.58 0.00 0.00 42.46 36.69 2kay s ILE 67 CO 0.01 -0.52 1.24 1.51 -1.23 0.00 0.00 174.94 175.95 2kay s ASP 68 N 1.92 3.82 0.33 3.58 -4.77 -1.26 -1.09 116.67 119.19 2kay s ASP 68 Ca 0.33 0.50 0.06 0.00 -3.30 0.00 0.00 52.55 50.13 2kay s ASP 68 Cb -0.13 -0.77 0.71 0.00 -1.09 0.00 0.00 42.92 41.65 2kay s ASP 68 CO 0.19 -2.31 1.86 0.15 0.70 0.00 0.00 175.17 175.76 2kay h PHE 69 N -1.33 0.95 0.00 2.11 3.04 -1.99 0.14 116.94 119.86 2kay h PHE 69 Ca -0.45 0.03 -0.04 0.00 3.98 0.00 0.00 57.97 61.49 2kay h PHE 69 Cb 1.28 -0.30 -0.01 0.00 2.56 0.00 0.00 35.95 39.49 2kay h PHE 69 CO -0.43 0.37 -0.19 -0.22 -2.02 0.00 0.00 178.31 175.82 2kay h LYS 70 N 0.82 0.00 0.02 1.11 3.64 -1.94 -1.27 116.57 118.94 2kay h LYS 70 Ca 0.46 0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.84 2kay h LYS 70 Cb 0.60 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.42 2kay h LYS 70 CO -0.22 0.19 -0.01 0.93 -2.27 0.00 0.00 179.45 178.07 2kay h GLU 71 N 0.00 -0.03 -0.92 1.90 5.08 -1.73 -3.41 114.58 115.47 2kay h GLU 71 Ca -0.00 0.00 0.15 0.00 -1.00 0.00 0.00 59.36 58.51 2kay h GLU 71 Cb 1.07 0.01 -0.08 0.00 0.50 0.00 0.00 28.75 30.25 2kay h GLU 71 CO 0.02 0.54 0.59 -0.92 -1.00 0.00 0.00 179.01 178.25 2kay h TYR 72 N -0.98 0.87 0.00 4.33 3.20 -0.54 0.24 116.97 124.09 2kay h TYR 72 Ca -0.00 0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.89 2kay h TYR 72 Cb 0.58 -0.27 -0.00 0.00 1.54 0.00 0.00 36.73 38.58 2kay h TYR 72 CO 0.15 0.31 -0.00 1.03 -1.64 0.00 0.00 178.16 178.01 2kay h SER 73 N 0.72 0.00 0.60 -2.11 0.87 -1.47 -0.78 113.55 111.38 2kay h SER 73 Ca 0.47 0.00 -0.09 0.00 -1.23 0.00 0.00 61.79 60.94 2kay h SER 73 Cb 0.74 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.68 2kay h SER 73 CO -0.23 0.00 -0.42 0.58 -0.53 0.00 0.00 176.83 176.23 2kay h VAL 74 N 0.00 1.12 0.28 2.23 2.07 -1.20 -1.42 116.25 119.33 2kay h VAL 74 Ca -0.00 -1.52 -0.01 0.00 0.82 0.00 0.00 66.70 65.99 2kay h VAL 74 Cb 0.00 1.86 0.00 0.00 -1.52 0.00 0.00 31.29 31.63 2kay h VAL 74 CO 0.00 0.41 -0.13 0.15 0.02 0.00 0.00 177.57 178.01 2kay h PHE 75 N 0.00 -0.35 -0.58 1.57 3.57 -1.28 -2.40 116.94 117.47 2kay h PHE 75 Ca -0.00 -0.01 0.08 0.00 3.53 0.00 0.00 57.97 61.57 2kay h PHE 75 Cb 0.83 0.12 -0.07 0.00 2.79 0.00 0.00 35.95 39.62 2kay h PHE 75 CO 0.00 -0.07 0.23 -0.07 -2.23 0.00 0.00 178.31 176.17 2kay h LEU 76 N -0.60 0.25 -0.37 0.59 -0.00 -1.53 -2.14 115.31 111.51 2kay h LEU 76 Ca -0.04 0.07 0.07 0.00 -0.00 0.00 0.00 57.88 57.98 2kay h LEU 76 Cb 0.44 0.04 -0.06 0.00 -0.00 0.00 0.00 40.66 41.07 2kay h LEU 76 CO 0.06 0.16 -0.03 0.74 -0.00 0.00 0.00 178.44 179.37 2kay h THR 77 N 0.42 0.69 -0.22 0.22 2.02 -1.23 -0.01 112.91 114.81 2kay h THR 77 Ca 0.28 -0.02 -0.01 0.00 0.77 0.00 0.00 66.41 67.43 2kay h THR 77 Cb 0.32 0.62 -0.01 0.00 -1.74 0.00 0.00 68.15 67.34 2kay h THR 77 CO -0.27 0.01 0.11 0.24 0.37 0.00 0.00 175.52 175.98 2kay h MET 78 N 0.07 0.31 -0.44 6.66 2.86 -0.87 -2.39 114.93 121.12 2kay h MET 78 Ca 0.18 -0.04 -0.08 0.00 -2.06 0.00 0.00 59.70 57.70 2kay h MET 78 Cb 0.26 -0.06 -0.02 0.00 0.06 0.00 0.00 31.60 31.84 2kay h MET 78 CO -0.33 0.32 -0.04 -0.07 1.06 0.00 0.00 176.91 177.85 2kay h LEU 79 N 0.23 0.73 -1.00 1.22 3.38 -1.18 -2.98 115.31 115.71 2kay h LEU 79 Ca 0.08 -0.19 -0.10 0.00 0.09 0.00 0.00 57.88 57.76 2kay h LEU 79 Cb 0.11 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 2kay h LEU 79 CO -0.01 0.82 -0.38 0.00 0.09 0.00 0.00 178.44 178.96 2kay h MET 81 N 0.20 0.29 -0.54 0.00 2.86 -1.28 -2.59 114.93 113.87 2kay h MET 81 Ca 0.02 -0.03 -0.08 0.00 -2.06 0.00 0.00 59.70 57.56 2kay h MET 81 Cb 0.77 -0.06 -0.02 0.00 0.06 0.00 0.00 31.60 32.34 2kay h MET 81 CO 0.06 0.25 0.03 0.00 1.06 0.00 0.00 176.91 178.31 2kay h ALA 82 N 1.03 1.03 0.00 6.32 0.00 -1.44 0.71 119.26 126.91 2kay h ALA 82 Ca 0.08 -0.27 -0.09 0.00 0.00 0.00 0.00 54.91 54.63 2kay h ALA 82 Cb 0.03 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 2kay h ALA 82 CO -0.01 0.61 -0.43 1.88 0.00 0.00 0.00 179.25 181.29 2kay h TYR 83 N 0.84 0.00 -0.08 0.00 0.05 -1.50 -2.14 116.97 114.14 2kay h TYR 83 Ca 0.16 0.00 -0.13 0.00 0.05 0.00 0.00 58.73 58.81 2kay h TYR 83 Cb 0.46 0.00 0.01 0.00 1.01 0.00 0.00 36.73 38.20 2kay h TYR 83 CO 0.03 0.43 -0.47 -0.97 -1.05 0.00 0.00 178.16 176.13 2kay h ASN 84 N 0.00 0.55 1.04 3.88 -1.24 -0.96 -3.33 115.58 115.52 2kay h ASN 84 Ca -0.00 -0.66 0.00 0.00 0.71 0.00 0.00 56.30 56.34 2kay h ASN 84 Cb 0.77 -0.16 0.00 0.00 0.73 0.00 0.00 38.32 39.65 2kay h ASN 84 CO 0.06 1.12 0.00 0.44 -1.29 0.00 0.00 177.43 177.76 2kay h ASP 85 N 0.01 0.00 -0.02 1.15 3.32 -0.79 -2.73 116.42 117.36 2kay h ASP 85 Ca -0.04 0.00 0.03 0.00 0.02 0.00 0.00 57.03 57.04 2kay h ASP 85 Cb 1.13 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 40.62 2kay h ASP 85 CO 0.10 0.00 -0.44 0.15 -1.72 0.00 0.00 179.24 177.32 2kay h PHE 86 N 0.00 -1.27 -0.43 4.55 3.04 -1.49 -1.95 116.94 119.39 2kay h PHE 86 Ca 0.00 0.04 0.12 0.00 3.98 0.00 0.00 57.97 62.12 2kay h PHE 86 Cb 0.52 0.56 -0.02 0.00 2.56 0.00 0.00 35.95 39.57 2kay h PHE 86 CO 0.00 -0.51 0.34 0.74 -2.02 0.00 0.00 178.31 176.85 2kay h PHE 87 N -0.59 0.00 0.00 0.41 0.04 -1.67 -1.74 116.94 113.40 2kay h PHE 87 Ca 0.04 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.81 2kay h PHE 87 Cb 0.67 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.82 2kay h PHE 87 CO -0.45 0.00 -0.31 -0.07 -0.60 0.00 0.00 178.31 176.88 2kay h LEU 88 N 0.00 0.00 0.00 1.54 3.38 -1.45 -1.22 115.31 117.57 2kay h LEU 88 Ca 0.20 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.15 2kay h LEU 88 Cb 0.87 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.62 2kay h LEU 88 CO -0.00 0.01 -0.80 -0.62 0.09 0.00 0.00 178.44 177.12 2kay n GLU 89 N -2.73 0.32 0.10 1.13 -0.58 -0.70 -3.66 120.64 114.52 2kay n GLU 89 Ca 0.03 0.06 -0.03 0.00 -0.42 0.00 0.00 57.16 56.80 2kay n GLU 89 Cb 0.51 -1.67 0.02 0.00 -0.57 0.00 0.00 31.44 29.72 2kay n GLU 89 CO 0.00 0.00 0.00 -0.44 -0.48 0.00 0.00 177.13 176.21 2kay h ASP 90 N 0.00 0.00 -0.65 1.62 3.32 -1.29 -3.38 116.42 116.05 2kay h ASP 90 Ca 0.00 0.00 -0.60 0.00 0.02 0.00 0.00 57.03 56.45 2kay h ASP 90 Cb 0.77 0.00 -0.08 0.00 0.22 0.00 0.00 39.33 40.23 2kay h ASP 90 CO 0.00 0.79 2.10 0.59 -1.72 0.00 0.00 179.24 181.00 2kay n ASN 91 N -3.49 7.61 -0.87 6.45 5.03 -0.47 -5.10 115.26 124.42 2kay n ASN 91 Ca -0.00 -2.90 0.12 0.00 0.87 0.00 0.00 54.58 52.67 2kay n ASN 91 Cb 0.79 -1.40 0.18 0.00 -1.02 0.00 0.00 39.78 38.33 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72